6G0H

BRD4 (BD1) in complex with APSC-derived ligands (e.g. SSLH01 a sulfasalazine derivate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.7699
Spacegroup name	P 21 21 2
Unit cell lengths	39.426, 108.102, 30.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.039 - 1.907
R-factor	0.1866
Rwork	0.184
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	XDS (1.11.2016)
Data scaling software	XSCALE (1.11.2016)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.13rc1-2961)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.039	37.039	1.960
High resolution limit [Å]	1.907	8.540	1.910
Rmerge	0.085	0.031	0.544
Rmeas	0.088	0.033	0.583
Number of reflections	9903	152	510
<I/σ(I)>	22.49	68.01	2.88
Completeness [%]	93.3	99.3	68.2
Redundancy	8.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	0.1 M sodium acetate anhydrous pH 4.6 and 3.5 M sodium formate, cryo protection: 25% ethylene glycol